5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 471589
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(cc2)N)CC1)CC1CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H23N5O/c19-16-4-3-15(11-21-16)18(24)22-8-5-14(6-9-22)17-20-7-10-23(17)12-13-1-2-13/h3-4,7,10-11,13-14H,1-2,5-6,8-9,12H2,(H2,19,21)
• InChIKey: MHSLKXPFIWKBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 5-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 5-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.8172 cm^3
• Polarizability: 34.853317 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23240764
• LogD (pH = 7.4): 1.0641869
• Log P: 1.0976477

供应商提供(Chembridge)

• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -2.19